CID 71341176

134450-05-8

Structural Information

Molecular Formula

C₂₂H₄₆O₅

SMILES

CCCCCCCCOCC(COCC(COCCCCCCCC)O)O

InChI

InChI=1S/C22H46O5/c1-3-5-7-9-11-13-15-25-17-21(23)19-27-20-22(24)18-26-16-14-12-10-8-6-4-2/h21-24H,3-20H2,1-2H3

InChIKey

HOBUFQFSORIDQY-UHFFFAOYSA-N

Compound name

1-(2-hydroxy-3-octoxypropoxy)-3-octoxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 390.33453 Da
Monoisotopic Mass: 5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	391.341806	207.1
[M+Na]+	413.323748	206.0
[M-H]-	389.327254	201.4
[M+NH4]+	408.368353	209.2
[M+K]+	429.297688	203.4
[M+H-H2O]+	373.331790	199.2
[M+HCOO]-	435.332731	217.6
[M+CH3COO]-	449.348381	220.9
[M+Na-2H]-	411.309196	202.3
[M]+	390.33398142	216.5
[M]-	390.33507858	216.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe